3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(3-methoxyphenyl)hex-4-enyl-methylamino]-4-oxobutanoic acid

C31H43NO6 — CID 139893071

IUPAC3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(3-methoxyphenyl)hex-4-enyl-methylamino]-4-oxobutanoic acid
SMILESCOc1cccc(C(C)=CCCCN(C)C(=O)C(OCCCCCc2ccc(C)c(C)c2)C(O)C(=O)O)c1
InChIInChI=1S/C31H43NO6/c1-22-16-17-25(20-24(22)3)13-7-6-10-19-38-29(28(33)31(35)36)30(34)32(4)18-9-8-12-23(2)26-14-11-15-27(21-26)37-5/h11-12,14-17,20-21,28-29,33H,6-10,13,18-19H2,1-5H3,(H,35,36)
InChIKeyAUDSZOJTEJYWAZ-UHFFFAOYSA-N
MW525.69 g/mol
LogP5.20
Rot. Bonds16

About 3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(3-methoxyphenyl)hex-4-enyl-methylamino]-4-oxobutanoic acid

3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(3-methoxyphenyl)hex-4-enyl-methylamino]-4-oxobutanoic acid (PubChem CID 139893071) has the molecular formula C31H43NO6 and a molecular weight of 525.69 g/mol. Its IUPAC name is 3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(3-methoxyphenyl)hex-4-enyl-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(3-methoxyphenyl)hex-4-enyl-methylamino]-4-oxobutanoic acid
PubChem CID139893071
Molecular FormulaC31H43NO6
Molecular Weight525.69 g/mol
Exact Mass525.31
IUPAC Name3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(3-methoxyphenyl)hex-4-enyl-methylamino]-4-oxobutanoic acid
SMILESCOc1cccc(C(C)=CCCCN(C)C(=O)C(OCCCCCc2ccc(C)c(C)c2)C(O)C(=O)O)c1
InChIInChI=1S/C31H43NO6/c1-22-16-17-25(20-24(22)3)13-7-6-10-19-38-29(28(33)31(35)36)30(34)32(4)18-9-8-12-23(2)26-14-11-15-27(21-26)37-5/h11-12,14-17,20-21,28-29,33H,6-10,13,18-19H2,1-5H3,(H,35,36)
InChIKeyAUDSZOJTEJYWAZ-UHFFFAOYSA-N
XLogP5.20
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(6-methoxynaphthalen-2-yl)pentyl-phenylmethoxyamino]-4-oxobutanoic acid
CID 139892977
(2R,3R)-2-(carboxymethoxy)-4-[5-(3,4-dimethylanilino)pentyl-methylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 67580800
(2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid
CID 67580531
(2R,3R)-4-[5-(1-benzothiophen-5-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 139892932
4-[5-(1-benzothiophen-6-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 139892963
2-(2-hydroxyethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
CID 67582396
CID 67580790
CID 67580790
3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-2-(2-ethoxy-2-oxoethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid
CID 67582416
2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[7-(3,4-dimethylphenyl)heptylamino]-4-oxobutanoic acid
CID 67582020
2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 67582387
3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide
CID 38713614
N-ethyl-4-(3-methoxyphenyl)pent-3-en-1-amine
CID 79599241

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(3-methoxyphenyl)hex-4-enyl-methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(3-methoxyphenyl)hex-4-enyl-methylamino]-4-oxobutanoic acid (CID 139893071) is 3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(3-methoxyphenyl)hex-4-enyl-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(3-methoxyphenyl)hex-4-enyl-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(3-methoxyphenyl)hex-4-enyl-methylamino]-4-oxobutanoic acid is COc1cccc(C(C)=CCCCN(C)C(=O)C(OCCCCCc2ccc(C)c(C)c2)C(O)C(=O)O)c1.
What is the InChIKey of 3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(3-methoxyphenyl)hex-4-enyl-methylamino]-4-oxobutanoic acid?
The InChIKey is AUDSZOJTEJYWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO6/c1-22-16-17-25(20-24(22)3)13-7-6-10-19-38-29(28(33)31(35)36)30(34)32(4)18-9-8-12-23(2)26-14-11-15-27(21-26)37-5/h11-12,14-17,20-21,28-29,33H,6-10,13,18-19H2,1-5H3,(H,35,36).
What are the key properties of 3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(3-methoxyphenyl)hex-4-enyl-methylamino]-4-oxobutanoic acid?
3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(3-methoxyphenyl)hex-4-enyl-methylamino]-4-oxobutanoic acid has a molecular weight of 525.69 g/mol, XLogP of 5.20, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(3-methoxyphenyl)hex-4-enyl-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 139893071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).